pyridin-1-ium-1-ylboranuide

• ChemBase ID: 139983
• Molecular Formular: C5H7BN
• Molecular Mass: 91.92678
• Monoisotopic Mass: 92.06715463
• SMILES: [BH2-][n+]1ccccc1
• Canonical SMILES: [BH2-][n+]1ccccc1
• InChI: InChI=1S/C5H8BN/c6-7-4-2-1-3-5-7/h1-5H,6H3
• InChIKey: LPGWNCNRGQANGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-1-ium-1-ylboranuide
• IUPAC Traditional name: pyridin-1-ium-1-ylboranuide
• Synonyms: NSC 10219; NSC 53324; Trihydro(pyridine)boron; Pyridine borane; Borane pyridine complex; 吡啶硼烷; 硼烷吡啶络合物

Database IDs

• CAS Number: 110-51-0
• EC Number: 203-773-4
• MDL Number: MFCD00012435
• PubChem SID: 24850651; 162234228
• PubChem CID: 10290747

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.2778742
• LogD (pH = 7.4): -3.2778742
• Log P: -3.2778742
• Molar Refractivity: 28.1705 cm^3
• Polarizability: 12.146626 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-11 °C(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.532(lit.)

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-26
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H310-H330
• GHS Precautionary statements: P260-P280-P284-P302 + P350-P310
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~8 M BH3
• Empirical Formula (Hill Notation): C5H8BN

DETAILS

Sigma Aldrich - 179752

Caution
May darken in storage.
Other Notes
may contain excess pyridine
Packaging
5, 25, 100 g in Sure/Seal™
Application
Used for:
• Investigations of site energy distribution functions from Toth isotherm for adsorption of gases on heterogeneous surfaces1
• Preparation of α-alkyl-β-hydroxy esters2
• Regioselective immobilization of short oligonucleotides to acrylic copolymer gels3
• Preparation of Igs conjugated with viral peptide epitopes4
• Sintering of silicon carbide5Reducing agent for high performance liquid chromatography analysis of oligosaccharides6Modifier in decant oil affecting its carbonization to mesophase pitch7